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file | basis_func_extent.cc |
| Code for determining extent of basis functions, for 2-electron integral evaluation.
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file | basis_func_extent.h [code] |
| Code for determining extent of basis functions, for 2-electron integral evaluation.
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file | basis_func_extent_1el.cc |
| Code for determining extent of basis functions, for 1-electron integral evaluation.
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file | basis_func_extent_1el.h [code] |
| Code for determining extent of basis functions, for 1-electron integral evaluation.
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file | basis_func_pair_list.cc |
| Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals.
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file | basis_func_pair_list.h [code] |
| Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals.
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file | basis_func_pair_list_1el.cc |
| Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals.
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file | basis_func_pair_list_1el.h [code] |
| Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals.
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file | box_system.cc |
| BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
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file | box_system.h [code] |
| BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
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file | boysfunction.cc |
| Code for Boys function evaluation.
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file | boysfunction.h [code] |
| Code for Boys function evaluation.
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file | exponent_list.cc |
| ExponentList class for keeping track of a set of unique exponents in Gaussian functions, together with a max coefficient value for each exponent.
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file | exponent_list.h [code] |
| ExponentList class for keeping track of a set of unique exponents in Gaussian functions, together with a max coefficient value for each exponent.
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file | hermite_conversion_explicit.cc |
| Code for explicitly computing the matrix for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, for given nmax and exponent values.
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file | hermite_conversion_explicit.h [code] |
| Code for explicitly computing the matrix for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, for given nmax and exponent values.
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file | hermite_conversion_prep.cc |
| Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using saved information from a preparatory step that can be done once and re-used many times.
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file | hermite_conversion_prep.h [code] |
| Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using saved information from a preparatory step that can be done once and re-used many times.
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file | hermite_conversion_symb.cc |
| Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using a symbolic conversion matrix.
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file | hermite_conversion_symb.h [code] |
| Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using a symbolic conversion matrix.
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file | integral_info.cc |
| Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
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file | integral_info.h [code] |
| Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
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file | integrals_1el.cc |
| Code for 1-electron integrals; dense matrix variant of H_core matrix computation.
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file | integrals_1el.h [code] |
| Code for 1-electron integrals; dense matrix variant of H_core matrix computation.
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file | integrals_1el_kinetic.cc |
| Code for 1-electron integrals, computation of kinetic-energy matrix T.
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file | integrals_1el_kinetic.h [code] |
| Code for 1-electron integrals, computation of kinetic-energy matrix T.
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file | integrals_1el_potential.cc |
| Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V.
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file | integrals_1el_potential.h [code] |
| Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V.
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file | integrals_1el_potential_prep.cc |
| Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V.
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file | integrals_1el_potential_prep.h [code] |
| Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V.
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file | integrals_1el_single.cc |
| Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge.
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file | integrals_1el_single.h [code] |
| Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge.
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file | integrals_2el.h [code] |
| Parameters related to integral evaluation.
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file | integrals_2el_boxed.cc |
| Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box.
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file | integrals_2el_boxed.h [code] |
| Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box.
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file | integrals_2el_explicit.cc |
| Code for explicit computation of 4-index 2-electron integrals.
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file | integrals_2el_explicit.h [code] |
| Code for explicit computation of 4-index 2-electron integrals.
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file | integrals_2el_J.cc |
| Code for computing the Coulomb matrix J.
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file | integrals_2el_J.h [code] |
| Code for computing the Coulomb matrix J.
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file | integrals_2el_J_kernel.cc |
| Code for computational kernel for computing the Coulomb matrix J.
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file | integrals_2el_J_kernel.h [code] |
| Code for computational kernel for computing the Coulomb matrix J.
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file | integrals_2el_J_mm_kernel.cc |
| Code for multipole method computational kernel for computing the Coulomb matrix J.
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file | integrals_2el_J_mm_kernel.h [code] |
| Code for multipole method computational kernel for computing the Coulomb matrix J.
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file | integrals_2el_J_mm_utils.cc |
| Utility functions related to multipole method, used in construction of the Coulomb matrix J.
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file | integrals_2el_J_mm_utils.h [code] |
| Utility functions related to multipole method, used in construction of the Coulomb matrix J.
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file | integrals_2el_K.cc |
| Code for computing the Hartree-Fock exchange matrix K.
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file | integrals_2el_K.h [code] |
| Code for computing the Hartree-Fock exchange matrix K.
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file | integrals_2el_K_kernel.cc |
| Code for computational kernel for computing the Hartree-Fock exchange matrix K.
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file | integrals_2el_K_kernel.h [code] |
| Code for computational kernel for computing the Hartree-Fock exchange matrix K.
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file | integrals_2el_K_prep.cc |
| Code for preparing for computation of the Hartree-Fock exchange matrix K.
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file | integrals_2el_K_prep.h [code] |
| Code for preparing for computation of the Hartree-Fock exchange matrix K.
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file | integrals_2el_K_prep_groups.cc |
| Code for preparing basis function group information to be used for computing the Hartree-Fock exchange matrix K.
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file | integrals_2el_K_prep_groups.h [code] |
| Code for preparing basis function group information to be used for computing the Hartree-Fock exchange matrix K.
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file | integrals_2el_layer.cc |
| Functions for computing dense Coulomb and HF exchange matrices.
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file | integrals_2el_layer.h [code] |
| Functions for computing dense Coulomb and HF exchange matrices.
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file | integrals_2el_repeating.cc |
| Functionality for keeping track of certain kinds of integrals that are computed repeatedly, saving the computed values instead of recomputing them.
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file | integrals_2el_repeating.h [code] |
| Functionality for keeping track of certain kinds of integrals that are computed repeatedly, saving the computed values instead of recomputing them.
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file | integrals_2el_single.cc |
| Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributions.
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file | integrals_2el_single.h [code] |
| Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributions.
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file | integrals_2el_util_funcs.cc |
| Code for utility functions used by 2-electron integral computation (i.e. computation of J and K matrices).
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file | integrals_2el_util_funcs.h [code] |
| Code for utility functions used by 2-electron integral computation (i.e. computation of J and K matrices).
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file | integrals_2el_utils.cc |
| Code for various utilities used by 2-electron integral computation (i.e. computation of J and K matrices).
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file | integrals_2el_utils.h [code] |
| Code for various utilities used by 2-electron integral computation (i.e. computation of J and K matrices).
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file | integrals_general.cc |
| General functionality related to computation of integrals involving Gaussian basis functions.
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file | integrals_general.h [code] |
| General functionality related to computation of integrals involving Gaussian basis functions.
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file | integrals_hermite.cc |
| Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson scheme as described in the book "Molecular electronic-structure theory" by Trygve Helgaker, Poul Jorgensen, and Jeppe Olsen.
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file | integrals_hermite.h [code] |
| Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson scheme as described in the book "Molecular electronic-structure theory" by Trygve Helgaker, Poul Jorgensen, and Jeppe Olsen.
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file | matrix_norm.cc |
| Code for computing Euclidean norm of a dense matrix.
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file | matrix_norm.h [code] |
| Code for computing Euclidean norm of a dense matrix.
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file | mm_limit_table.cc |
| MMLimitTable class used to predict the magnitude of contributions when using truncated multipole expansions.
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file | mm_limit_table.h [code] |
| MMLimitTable class used to predict the magnitude of contributions when using truncated multipole expansions.
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file | monomial_info.cc |
| Code used to organize monomials; contributions like x, y, z, xy, xz etc. that can be used to describe e.g. basis functions and basis function products.
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file | monomial_info.h [code] |
| Code used to organize monomials; contributions like x, y, z, xy, xz etc. that can be used to describe e.g. basis functions and basis function products.
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file | multipole.cc |
| Code for computing multipole moments, and multipole interaction and translation matrices.
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file | multipole.h [code] |
| Code for computing multipole moments, and multipole interaction and translation matrices.
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file | multipole_prep.cc |
| This file contains preparatory stuff for computing multipole moments and related things.
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file | multipole_prep.h [code] |
| This file contains preparatory stuff for computing multipole moments and related things.
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file | operator_matrix.cc |
| Functions for computing the matrix of a dipole/quadrupole/etc operator. Full and sparse versions.
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file | operator_matrix.h [code] |
| Functions for computing the matrix of a dipole/quadrupole/etc operator. Full and sparse versions.
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file | organize_distrs.cc |
| Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products); the distributions are grouped according to their location in space, their exponents, etc.
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file | organize_distrs.h [code] |
| Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products); the distributions are grouped according to their location in space, their exponents, etc.
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file | organize_distrs_mm.cc |
| Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products) regarding information related to multipole methods.
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file | organize_distrs_mm.h [code] |
| Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products) regarding information related to multipole methods.
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file | serialization_tools.h [code] |
| Tools to simplify serialization of e.g. std::vector objects, useful when writing serialization functions needed for Chunks and Tasks usage.
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file | simple_sparse_mat.cc |
| Simple sparse matrix implementation.
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file | simple_sparse_mat.h [code] |
| Simple sparse matrix implementation.
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